N-(3-amino-3-oxopropyl)-4-(2-phenylethynyl)benzamide

C18H16N2O2 — CID 171539123

IUPACN-(3-amino-3-oxopropyl)-4-(2-phenylethynyl)benzamide
SMILESNC(=O)CCNC(=O)c1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C18H16N2O2/c19-17(21)12-13-20-18(22)16-10-8-15(9-11-16)7-6-14-4-2-1-3-5-14/h1-5,8-11H,12-13H2,(H2,19,21)(H,20,22)
InChIKeyITRAJIZVUOHJLQ-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.69
Rot. Bonds4

About N-(3-amino-3-oxopropyl)-4-(2-phenylethynyl)benzamide

N-(3-amino-3-oxopropyl)-4-(2-phenylethynyl)benzamide (PubChem CID 171539123) has the molecular formula C18H16N2O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is N-(3-amino-3-oxopropyl)-4-(2-phenylethynyl)benzamide.

Molecular Properties

Compound NameN-(3-amino-3-oxopropyl)-4-(2-phenylethynyl)benzamide
PubChem CID171539123
Molecular FormulaC18H16N2O2
Molecular Weight292.34 g/mol
Exact Mass292.12
IUPAC NameN-(3-amino-3-oxopropyl)-4-(2-phenylethynyl)benzamide
SMILESNC(=O)CCNC(=O)c1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C18H16N2O2/c19-17(21)12-13-20-18(22)16-10-8-15(9-11-16)7-6-14-4-2-1-3-5-14/h1-5,8-11H,12-13H2,(H2,19,21)(H,20,22)
InChIKeyITRAJIZVUOHJLQ-UHFFFAOYSA-N
XLogP1.69
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-amino-3-oxopropyl)-4-(4-hydroxybut-1-ynyl)benzamide
CID 60815623
4-[(3-amino-3-oxopropyl)carbamoyl]benzoic acid
CID 43553914
N-(3,3-dimethylbutyl)-4-(2-phenylethynyl)benzamide
CID 25125996
N-[2-(2-chlorophenyl)ethyl]-4-(2-phenylethynyl)benzamide
CID 25126325
N-[2-[[(2S)-1-amino-3-hydroxy-3-methyl-1-oxobutan-2-yl]amino]ethyl]-4-(2-phenylethynyl)benzamide
CID 144791699
N-(4-amino-2-hydroxy-4-oxobutyl)-4-(4-phenylbuta-1,3-diynyl)benzamide
CID 87991245
4-(2-phenylethynyl)benzamide
CID 23130608
N-ethoxy-4-(2-phenylethynyl)benzamide
CID 18169125
N-[(2S)-2-amino-3-(hydroxyamino)-3-oxopropyl]-4-(2-phenylethynyl)benzamide;methane
CID 158061303
N-(3-amino-3-oxopropyl)-4-methanehydrazonoylbenzamide
CID 173318482
N-(4-amino-4-oxobutyl)-4-carbamothioylbenzamide
CID 60863237
4-amino-N-(3-amino-3-oxopropyl)-3-hydroxybenzamide
CID 107074095

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-oxopropyl)-4-(2-phenylethynyl)benzamide?
The IUPAC name of N-(3-amino-3-oxopropyl)-4-(2-phenylethynyl)benzamide (CID 171539123) is N-(3-amino-3-oxopropyl)-4-(2-phenylethynyl)benzamide.
What is the SMILES notation for N-(3-amino-3-oxopropyl)-4-(2-phenylethynyl)benzamide?
The canonical SMILES for N-(3-amino-3-oxopropyl)-4-(2-phenylethynyl)benzamide is NC(=O)CCNC(=O)c1ccc(C#Cc2ccccc2)cc1.
What is the InChIKey of N-(3-amino-3-oxopropyl)-4-(2-phenylethynyl)benzamide?
The InChIKey is ITRAJIZVUOHJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2/c19-17(21)12-13-20-18(22)16-10-8-15(9-11-16)7-6-14-4-2-1-3-5-14/h1-5,8-11H,12-13H2,(H2,19,21)(H,20,22).
What are the key properties of N-(3-amino-3-oxopropyl)-4-(2-phenylethynyl)benzamide?
N-(3-amino-3-oxopropyl)-4-(2-phenylethynyl)benzamide has a molecular weight of 292.34 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-oxopropyl)-4-(2-phenylethynyl)benzamide is sourced from PubChem (CID 171539123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).